Ethanol, 1-ethoxy-2,2,2-trifluoro-
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Basic information
- CAS
433-27-2- Standard SMILES
CCOC(O)C(F)(F)F- InChIKey
KLXJPQNHFFMLIG-UHFFFAOYSA-N- Molecular formula
- C4H7F3O2
- Average molar mass
- 144.09 g/mol
- Monoisotopic mass
- 144.03981412
Names & identifiers
- Preferred name
- Ethanol, 1-ethoxy-2,2,2-trifluoro-
- IUPAC
- 1-ethoxy-2,2,2-trifluoroethanol
- English name
- Trifluoroacetaldehyde ethyl hemiacetal
- Molecular formula
- C4H7F3O2
- Molecular weight
- 144.09
Names & synonyms
433-27-2Trifluoroacetaldehyde ethyl hemiacetalETHANOL, 1-ETHOXY-2,2,2-TRIFLUORO-BRN 0906797Trifluoroacetaldehyde hemiethylacetalEINECS 207-087-6NSC 65431DTXSID308705364-01-00-03133 (Beilstein Handbook Reference)RefChem:138201DTXCID50818253KLXJPQNHFFMLIG-UHFFFAOYSA-N
Show more names
TFAL-ETOHfluoralethylhemiacetal(contains ca. 10% Ethanol)1-Ethoxy-2,2,2-trifluorethanol1-ethoxy-2,2,2-trifluoro-ethano2,2,2-Trifluoro-1-ethoxyethanolTrifluoroacetaldehyde ethyl acetalTrifluroacetaldehyde ethylhemiacetal
1-Ethoxy-2,2,2-trifluoroethanolFluoral ethyl hemiacetal1-ethoxy-2,2,2-trifluoroethan-1-olMFCD00000441TRIFLUOROACETALDEHYDEETHYLHEMIACETAL1-ethoxy-2,2,2-trifluoro-ethanolTrifluoroacetaldehyde ethyl hemiacetal (tech.)1-Ethoxy-2,2-trifluoroethanol
Database identifiers
- CAS
433-27-2- PubChem CID
- 9897
- DTXSID
DTXSID30870536- ChEMBL
CHEMBL1979687- EC Number
- 207-087-6
- Nikkaji
- J49.833E
Properties
Computed structural propertiesFilling in
- XLogP
- 1
- Topological polar surface area
- 29.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 80.4
Physicochemical properties
- Boiling point
- 104 · 104-105 °C/745 mmHg (lit.)
- Density
- 1.221 g/mL · 1.221 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.342(lit.)
- Flash point
- 97 °F · 97 °F
- storage temp.
- 2 · 2-8°C
- solubility
- Chloroform, Ethyl Acetate
- pka
- 10.57 · 10.57±0.20(Predicted)
- form
- Liquid
- Specific Gravity
- 1.241 · 1.241
- color
- Clear colorless
- BRN
- 906797 · 906797
- InChI
- 1S/C4H7F3O2/c1-2-9-3(8)4(5,6)7/h3,8H,2H2,1H3
- InChIKey
- KLXJPQNHFFMLIG-UHFFFAOYSA-N
- SMILES
- [Na+].[O-]c1ccccc1
- CAS DataBase Reference
- 433 · 433-27-2(CAS DataBase Reference)
- NIST Chemistry Reference
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H226 (97.9%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P264, P264+P265, P270, P280, P301+P317, P302+P352, P303+P361+P353, P305+P351+P338, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P235, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 48 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesFlam. Liq. 3 (97.9%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- KK9000000
- ridadr
- UN 1993 3/PG 3
- hs_code
- 29110000
- risk_code
- 10-22-11-2017/10/22
- Signal word
- Warning
- Symbol(GHS)
- GHS02,GHS07
- hazard_code
- Xn,T,F
- hazard_note
- Toxic/Flammable
- safety_code
- 16-24-23-45-36/37/39
- hazard_class
- 3
- Storage Class
- 3 - Flammable liquids
- packing_group
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationEthanol, 1-ethoxy-2,2,2-trifluoro-: ACTIVE
Applications
UsesAlternative to gaseous unstable trifluoroacetaldehyde: used to prepare α-trifluoromethylated alcohols for antifungals, antitumor, and chemotherapeutic agents.1,2,3
UsesTrifluoroacetaldehyde Ethyl Hemiacetal is used in the synthesis of peptidomimetic inhibitors of the human cytomegalovirus protease. It is also used in the synthesis of transforming growth factor-β type receptor inhibitors.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
66 records
Compound notes
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